============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 -18.750 8.244 -5.306 -99.200 -91.000 TYR 7 0.840 -15.934 4.601 0.127 -99.200 -91.000 TYR 25 0.840 -5.054 3.181 -1.928 -99.200 -91.000 TRP 29 1.040 -10.559 -7.920 -0.763 -99.200 -91.000 TRP6 29 1.020 -10.211 -6.674 1.217 -99.200 -91.000 TRP 37 1.040 -4.749 -1.519 4.153 -99.200 -91.000 TRP6 37 1.020 -4.946 -1.954 6.461 -99.200 -91.000 HIS 42 0.900 2.395 -4.229 -5.988 -99.200 -91.000 TYR 51 0.840 -14.612 5.723 -4.102 -99.200 -91.000 TYR 57 0.840 -10.074 14.482 6.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA9 GLY 1 HA2 0.02 -0.05 0.15 -0.51 4.01 3.62 1x3qA9 GLY 1 HA3 0.02 -0.01 0.20 -0.51 4.01 3.70 1x3qA9 SER 2 H 0.02 0.11 0.09 -0.55 8.46 8.13 1x3qA9 SER 2 HA 0.05 0.10 0.41 -0.75 4.49 4.29 1x3qA9 SER 2 HB2 0.01 0.09 -0.01 -0.04 3.95 4.01 1x3qA9 SER 2 HB3 0.03 -0.03 0.12 -0.04 3.93 4.00 1x3qA9 GLN 3 H 0.01 -0.03 -0.14 -0.55 8.47 7.77 1x3qA9 GLN 3 HA 0.02 -0.03 0.39 -0.75 4.36 3.99 1x3qA9 GLN 3 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 1x3qA9 GLN 3 HB3 0.03 -0.01 0.04 -0.04 2.02 2.03 1x3qA9 GLN 3 HG2 0.04 -0.05 -0.04 -0.04 2.40 2.31 1x3qA9 GLN 3 HG3 0.07 0.19 -0.20 -0.04 2.39 2.41 1x3qA9 GLN 3 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.93 1x3qA9 GLN 3 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1x3qA9 VAL 4 H 0.12 0.00 0.07 -0.55 8.24 7.88 1x3qA9 VAL 4 HA 0.09 0.26 0.95 -0.75 4.13 4.67 1x3qA9 VAL 4 HB 0.15 -0.22 0.24 -0.04 2.12 2.25 1x3qA9 VAL 4 HG13 0.25 0.00 0.00 -0.04 0.97 1.18 1x3qA9 VAL 4 HG23 0.06 0.11 -0.16 -0.04 0.95 0.92 1x3qA9 PHE 5 H 0.41 0.06 0.15 -0.55 8.34 8.40 1x3qA9 PHE 5 HA 0.00 0.09 0.36 -0.75 4.62 4.32 1x3qA9 PHE 5 HB2 -0.27 0.05 0.13 -0.04 3.15 3.02 1x3qA9 PHE 5 HB3 -0.04 -0.26 0.20 -0.04 3.06 2.92 1x3qA9 PHE 5 HD2 0.01 -0.07 0.10 -0.04 7.28 7.28 1x3qA9 PHE 5 HE2 0.03 0.02 0.03 -0.04 7.38 7.42 1x3qA9 PHE 5 HZ 0.02 0.01 0.02 -0.04 7.32 7.34 1x3qA9 GLU 6 H 0.16 0.03 0.17 -0.55 8.60 8.42 1x3qA9 GLU 6 HA 0.12 0.25 0.59 -0.75 4.29 4.50 1x3qA9 GLU 6 HB2 0.08 0.07 0.03 -0.04 2.09 2.23 1x3qA9 GLU 6 HB3 0.04 0.04 0.11 -0.04 1.99 2.13 1x3qA9 GLU 6 HG2 0.12 -0.10 0.17 -0.04 2.34 2.49 1x3qA9 GLU 6 HG3 0.11 -0.18 -0.09 -0.04 2.34 2.14 1x3qA9 TYR 7 H 0.18 -0.03 0.05 -0.55 8.29 7.93 1x3qA9 TYR 7 HA 0.21 -0.02 0.32 -0.75 4.56 4.32 1x3qA9 TYR 7 HB2 0.10 0.25 -0.48 -0.04 3.06 2.89 1x3qA9 TYR 7 HB3 0.09 0.01 0.31 -0.04 2.98 3.35 1x3qA9 TYR 7 HD2 0.11 -0.03 -0.06 -0.04 7.15 7.13 1x3qA9 TYR 7 HE2 0.01 -0.07 0.01 -0.04 6.85 6.76 1x3qA9 ALA 8 H 0.12 0.06 -0.09 -0.55 8.40 7.95 1x3qA9 ALA 8 HA 0.13 0.29 0.83 -0.75 4.34 4.83 1x3qA9 ALA 8 HB3 0.08 0.02 0.01 -0.04 1.41 1.48 1x3qA9 GLU 9 H 0.11 0.15 -0.43 -0.55 8.60 7.89 1x3qA9 GLU 9 HA 0.01 0.12 0.28 -0.75 4.29 3.94 1x3qA9 GLU 9 HB2 0.02 -0.51 -0.27 -0.04 2.09 1.29 1x3qA9 GLU 9 HB3 -0.06 0.36 -0.00 -0.04 1.99 2.25 1x3qA9 GLU 9 HG2 0.15 0.05 -0.23 -0.04 2.34 2.27 1x3qA9 GLU 9 HG3 0.09 -0.21 -0.84 -0.04 2.34 1.34 1x3qA9 VAL 10 H 0.12 0.08 -0.31 -0.55 8.24 7.58 1x3qA9 VAL 10 HA 0.21 0.19 -0.51 -0.75 4.13 3.27 1x3qA9 VAL 10 HB 0.11 0.03 -0.20 -0.04 2.12 2.02 1x3qA9 VAL 10 HG13 0.07 0.07 -0.08 -0.04 0.97 0.99 1x3qA9 VAL 10 HG23 0.12 0.08 0.13 -0.04 0.95 1.24 1x3qA9 ASP 11 H 0.08 -0.22 -0.40 -0.55 8.40 7.31 1x3qA9 ASP 11 HA 0.10 -0.04 0.29 -0.75 4.63 4.23 1x3qA9 ASP 11 HB2 0.10 0.27 0.47 -0.04 2.71 3.51 1x3qA9 ASP 11 HB3 0.04 0.14 -0.26 -0.04 2.70 2.58 1x3qA9 GLU 12 H -0.02 0.02 -0.31 -0.55 8.60 7.74 1x3qA9 GLU 12 HA -0.12 0.25 0.86 -0.75 4.29 4.53 1x3qA9 GLU 12 HB2 -0.13 -0.04 0.20 -0.04 2.09 2.08 1x3qA9 GLU 12 HB3 -0.16 0.07 0.09 -0.04 1.99 1.94 1x3qA9 GLU 12 HG2 -0.06 0.08 -0.20 -0.04 2.34 2.11 1x3qA9 GLU 12 HG3 -0.03 0.04 -0.16 -0.04 2.34 2.15 1x3qA9 ILE 13 H -0.20 0.22 -0.17 -0.55 8.25 7.56 1x3qA9 ILE 13 HA -0.17 -0.38 0.40 -0.75 4.18 3.27 1x3qA9 ILE 13 HB -0.00 0.14 -0.05 -0.04 1.89 1.93 1x3qA9 ILE 13 HG12 0.06 0.13 -0.03 -0.04 1.49 1.60 1x3qA9 ILE 13 HG13 -0.07 0.05 -0.13 -0.04 1.21 1.01 1x3qA9 ILE 13 HG23 0.12 -0.12 -0.03 -0.04 0.93 0.85 1x3qA9 ILE 13 HD13 -0.13 0.06 -0.20 -0.04 0.88 0.57 1x3qA9 VAL 14 H -0.02 -0.40 0.07 -0.55 8.24 7.35 1x3qA9 VAL 14 HA 0.50 0.25 0.80 -0.75 4.13 4.93 1x3qA9 VAL 14 HB 0.13 -0.25 -0.65 -0.04 2.12 1.31 1x3qA9 VAL 14 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1x3qA9 VAL 14 HG23 0.29 -0.01 0.01 -0.04 0.95 1.19 1x3qA9 GLU 15 H -0.02 -0.29 0.12 -0.55 8.60 7.86 1x3qA9 GLU 15 HA -0.08 0.24 0.62 -0.75 4.29 4.32 1x3qA9 GLU 15 HB2 -0.17 0.22 -0.17 -0.04 2.09 1.94 1x3qA9 GLU 15 HB3 -0.23 -0.12 -0.06 -0.04 1.99 1.54 1x3qA9 GLU 15 HG2 -0.45 0.04 -0.03 -0.04 2.34 1.86 1x3qA9 GLU 15 HG3 -0.25 0.05 0.18 -0.04 2.34 2.29 1x3qA9 LYS 16 H -0.26 0.34 0.20 -0.55 8.42 8.14 1x3qA9 LYS 16 HA -0.63 0.33 0.72 -0.75 4.32 3.99 1x3qA9 LYS 16 HB2 -1.64 -0.07 0.07 -0.04 1.87 0.19 1x3qA9 LYS 16 HB3 -0.60 -0.02 -0.30 -0.04 1.79 0.83 1x3qA9 LYS 16 HG2 -0.15 0.07 -0.36 -0.04 1.46 0.98 1x3qA9 LYS 16 HG3 0.14 -0.05 -0.10 -0.04 1.46 1.40 1x3qA9 LYS 16 HD2 -0.08 -0.05 -0.01 -0.04 1.69 1.51 1x3qA9 LYS 16 HD3 0.04 -0.03 0.00 -0.04 1.68 1.66 1x3qA9 LYS 16 HE2 0.22 -0.19 -0.01 -0.04 2.99 2.97 1x3qA9 LYS 16 HE3 0.40 -0.06 -0.59 -0.04 2.99 2.70 1x3qA9 ARG 17 H -0.39 0.10 0.10 -0.55 8.46 7.71 1x3qA9 ARG 17 HA -0.10 0.03 0.42 -0.75 4.34 3.93 1x3qA9 ARG 17 HB2 -0.07 -0.01 0.04 -0.04 1.90 1.82 1x3qA9 ARG 17 HB3 -0.19 0.29 0.39 -0.04 1.80 2.24 1x3qA9 ARG 17 HG2 -0.51 -0.10 -0.53 -0.04 1.67 0.49 1x3qA9 ARG 17 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 1x3qA9 ARG 17 HD2 -0.34 -0.03 -0.09 -0.04 3.22 2.72 1x3qA9 ARG 17 HD3 -0.07 -0.00 -0.06 -0.04 3.22 3.05 1x3qA9 GLY 18 H 0.01 0.26 0.19 -0.55 8.43 8.33 1x3qA9 GLY 18 HA2 0.06 0.01 0.56 -0.51 4.01 4.13 1x3qA9 GLY 18 HA3 0.07 -0.07 0.75 -0.51 4.01 4.25 1x3qA9 LYS 19 H 0.05 0.19 0.22 -0.55 8.42 8.32 1x3qA9 LYS 19 HA 0.03 0.15 0.48 -0.75 4.32 4.23 1x3qA9 LYS 19 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 1x3qA9 LYS 19 HB3 0.03 -0.09 0.21 -0.04 1.79 1.90 1x3qA9 LYS 19 HG2 0.04 0.01 0.08 -0.04 1.46 1.55 1x3qA9 LYS 19 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1x3qA9 LYS 19 HD2 0.03 -0.01 -0.12 -0.04 1.69 1.55 1x3qA9 LYS 19 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 1x3qA9 LYS 19 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1x3qA9 LYS 19 HE3 0.02 -0.07 0.07 -0.04 2.99 2.98 1x3qA9 GLY 20 H 0.02 0.16 0.14 -0.55 8.43 8.20 1x3qA9 GLY 20 HA2 0.03 0.13 0.43 -0.51 4.01 4.09 1x3qA9 GLY 20 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1x3qA9 LYS 21 H 0.02 0.04 -0.28 -0.55 8.42 7.65 1x3qA9 LYS 21 HA 0.02 0.22 0.80 -0.75 4.32 4.60 1x3qA9 LYS 21 HB2 0.01 0.03 -0.11 -0.04 1.87 1.75 1x3qA9 LYS 21 HB3 0.02 -0.00 0.11 -0.04 1.79 1.87 1x3qA9 LYS 21 HG2 0.01 -0.02 0.16 -0.04 1.46 1.57 1x3qA9 LYS 21 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 1x3qA9 LYS 21 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1x3qA9 LYS 21 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1x3qA9 LYS 21 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1x3qA9 LYS 21 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1x3qA9 ASP 22 H 0.04 0.32 -0.47 -0.55 8.40 7.74 1x3qA9 ASP 22 HA 0.04 -0.03 0.39 -0.75 4.63 4.28 1x3qA9 ASP 22 HB2 0.03 0.33 0.32 -0.04 2.71 3.35 1x3qA9 ASP 22 HB3 0.04 -0.15 -0.10 -0.04 2.70 2.45 1x3qA9 VAL 23 H 0.08 0.21 0.18 -0.55 8.24 8.16 1x3qA9 VAL 23 HA 0.12 0.35 0.54 -0.75 4.13 4.38 1x3qA9 VAL 23 HB 0.27 -0.14 -0.21 -0.04 2.12 2.00 1x3qA9 VAL 23 HG13 0.09 0.09 -0.24 -0.04 0.97 0.87 1x3qA9 VAL 23 HG23 0.10 -0.01 -0.51 -0.04 0.95 0.49 1x3qA9 GLU 24 H 0.02 0.25 0.01 -0.55 8.60 8.33 1x3qA9 GLU 24 HA 0.33 -0.08 -0.27 -0.75 4.29 3.52 1x3qA9 GLU 24 HB2 0.33 0.09 -0.63 -0.04 2.09 1.83 1x3qA9 GLU 24 HB3 0.13 -0.18 -0.49 -0.04 1.99 1.41 1x3qA9 GLU 24 HG2 0.12 0.05 -0.83 -0.04 2.34 1.64 1x3qA9 GLU 24 HG3 0.50 0.07 -0.36 -0.04 2.34 2.51 1x3qA9 TYR 25 H 0.38 0.62 0.16 -0.55 8.29 8.90 1x3qA9 TYR 25 HA 0.04 0.27 1.03 -0.75 4.56 5.15 1x3qA9 TYR 25 HB2 -0.02 0.29 0.20 -0.04 3.06 3.49 1x3qA9 TYR 25 HB3 -0.05 -0.07 0.07 -0.04 2.98 2.89 1x3qA9 TYR 25 HD2 0.02 -0.06 -0.19 -0.04 7.15 6.88 1x3qA9 TYR 25 HE2 0.03 -0.09 -0.23 -0.04 6.85 6.52 1x3qA9 LEU 26 H -0.05 0.35 0.13 -0.55 8.37 8.26 1x3qA9 LEU 26 HA -0.62 -0.12 0.43 -0.75 4.35 3.28 1x3qA9 LEU 26 HB2 -0.02 -0.02 -0.20 -0.04 1.64 1.35 1x3qA9 LEU 26 HB3 -0.73 -0.02 0.17 -0.04 1.64 1.02 1x3qA9 LEU 26 HG -0.34 0.04 0.35 -0.04 1.64 1.64 1x3qA9 LEU 26 HD13 0.03 0.06 0.25 -0.04 0.93 1.22 1x3qA9 LEU 26 HD23 -1.12 -0.04 0.08 -0.04 0.89 -0.23 1x3qA9 VAL 27 H -0.26 -0.20 0.21 -0.55 8.24 7.44 1x3qA9 VAL 27 HA 0.53 0.21 0.78 -0.75 4.13 4.90 1x3qA9 VAL 27 HB -0.04 -0.12 0.04 -0.04 2.12 1.96 1x3qA9 VAL 27 HG13 0.08 0.07 0.06 -0.04 0.97 1.14 1x3qA9 VAL 27 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.60 1x3qA9 ARG 28 H -0.24 -0.07 -0.08 -0.55 8.46 7.53 1x3qA9 ARG 28 HA 0.25 0.47 0.89 -0.75 4.34 5.20 1x3qA9 ARG 28 HB2 0.13 -0.21 -0.15 -0.04 1.90 1.63 1x3qA9 ARG 28 HB3 0.13 0.25 -0.19 -0.04 1.80 1.94 1x3qA9 ARG 28 HG2 -0.07 0.10 -0.75 -0.04 1.67 0.91 1x3qA9 ARG 28 HG3 -0.12 -0.48 -0.05 -0.04 1.67 0.99 1x3qA9 ARG 28 HD2 -0.74 -0.00 0.05 -0.04 3.22 2.48 1x3qA9 ARG 28 HD3 -0.16 0.06 -0.12 -0.04 3.22 2.96 1x3qA9 TRP 29 H 0.49 -0.12 -0.06 -0.55 7.97 7.73 1x3qA9 TRP 29 HA 0.04 0.10 0.04 -0.75 4.62 4.04 1x3qA9 TRP 29 HB2 0.03 0.17 -0.06 -0.04 3.23 3.33 1x3qA9 TRP 29 HB3 0.04 -0.02 -0.11 -0.04 3.23 3.10 1x3qA9 TRP 29 HD1 0.04 0.11 0.02 -0.04 7.22 7.34 1x3qA9 TRP 29 HE1 0.05 0.11 0.02 -0.04 10.20 10.34 1x3qA9 TRP 29 HE3 0.07 -0.10 -0.59 -0.04 7.59 6.92 1x3qA9 TRP 29 HZ2 0.09 0.42 -0.23 -0.04 7.44 7.69 1x3qA9 TRP 29 HZ3 0.11 0.07 -0.29 -0.04 7.13 6.97 1x3qA9 TRP 29 HH2 0.20 -0.16 -0.19 -0.04 7.19 6.99 1x3qA9 LYS 30 H -0.91 -0.04 -0.12 -0.55 8.42 6.79 1x3qA9 LYS 30 HA -0.16 0.24 0.58 -0.75 4.32 4.23 1x3qA9 LYS 30 HB2 -0.49 0.07 0.05 -0.04 1.87 1.46 1x3qA9 LYS 30 HB3 -1.13 -0.10 0.16 -0.04 1.79 0.68 1x3qA9 LYS 30 HG2 -0.32 0.04 0.03 -0.04 1.46 1.18 1x3qA9 LYS 30 HG3 -0.31 -0.12 0.01 -0.04 1.46 1.00 1x3qA9 LYS 30 HD2 -0.14 0.09 -0.03 -0.04 1.69 1.57 1x3qA9 LYS 30 HD3 -0.16 0.04 -0.00 -0.04 1.68 1.52 1x3qA9 LYS 30 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.85 1x3qA9 LYS 30 HE3 -0.11 -0.15 -0.01 -0.04 2.99 2.68 1x3qA9 ASP 31 H -0.72 0.04 0.02 -0.55 8.40 7.20 1x3qA9 ASP 31 HA -0.13 0.23 0.35 -0.75 4.63 4.32 1x3qA9 ASP 31 HB2 0.17 0.08 0.00 -0.04 2.71 2.92 1x3qA9 ASP 31 HB3 0.07 -0.28 0.00 -0.04 2.70 2.45 1x3qA9 GLY 32 H -0.09 -0.10 -0.20 -0.55 8.43 7.50 1x3qA9 GLY 32 HA2 0.01 0.26 0.61 -0.51 4.01 4.38 1x3qA9 GLY 32 HA3 -0.02 -0.03 0.25 -0.51 4.01 3.69 1x3qA9 GLY 33 H -0.03 -0.07 0.06 -0.55 8.43 7.84 1x3qA9 GLY 33 HA2 0.00 0.20 0.63 -0.51 4.01 4.33 1x3qA9 GLY 33 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.75 1x3qA9 ASP 34 H -0.01 -0.03 0.01 -0.55 8.40 7.82 1x3qA9 ASP 34 HA 0.05 0.25 0.76 -0.75 4.63 4.94 1x3qA9 ASP 34 HB2 0.02 0.03 -0.11 -0.04 2.71 2.61 1x3qA9 ASP 34 HB3 0.02 -0.04 -0.07 -0.04 2.70 2.56 1x3qA9 CYS 35 H 0.17 0.17 0.10 -0.55 8.50 8.39 1x3qA9 CYS 35 HA 0.28 0.09 0.61 -0.75 4.58 4.81 1x3qA9 CYS 35 HB2 0.60 0.03 0.11 -0.04 2.97 3.67 1x3qA9 CYS 35 HB3 0.62 -0.06 0.06 -0.04 2.97 3.55 1x3qA9 GLU 36 H 0.56 0.12 0.15 -0.55 8.60 8.89 1x3qA9 GLU 36 HA 0.12 0.26 0.82 -0.75 4.29 4.74 1x3qA9 GLU 36 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 1x3qA9 GLU 36 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1x3qA9 GLU 36 HG2 -0.34 -0.03 0.03 -0.04 2.34 1.96 1x3qA9 GLU 36 HG3 -0.50 -0.08 0.02 -0.04 2.34 1.75 1x3qA9 TRP 37 H 0.96 -0.02 -0.06 -0.55 7.97 8.30 1x3qA9 TRP 37 HA 0.11 0.01 0.50 -0.75 4.62 4.49 1x3qA9 TRP 37 HB2 -0.07 -0.19 -0.26 -0.04 3.23 2.66 1x3qA9 TRP 37 HB3 0.06 -0.00 -0.05 -0.04 3.23 3.19 1x3qA9 TRP 37 HD1 -0.09 -0.13 -0.67 -0.04 7.22 6.29 1x3qA9 TRP 37 HE1 -0.06 0.03 -0.14 -0.04 10.20 10.00 1x3qA9 TRP 37 HE3 0.12 -0.15 -0.12 -0.04 7.59 7.39 1x3qA9 TRP 37 HZ2 -0.01 0.02 -0.08 -0.04 7.44 7.32 1x3qA9 TRP 37 HZ3 0.04 0.01 -0.04 -0.04 7.13 7.09 1x3qA9 TRP 37 HH2 0.01 0.02 -0.05 -0.04 7.19 7.13 1x3qA9 VAL 38 H 0.13 0.26 0.22 -0.55 8.24 8.31 1x3qA9 VAL 38 HA -0.27 0.18 0.86 -0.75 4.13 4.15 1x3qA9 VAL 38 HB -0.02 -0.07 0.02 -0.04 2.12 2.02 1x3qA9 VAL 38 HG13 -0.09 0.05 -0.17 -0.04 0.97 0.71 1x3qA9 VAL 38 HG23 0.13 0.05 0.07 -0.04 0.95 1.15 1x3qA9 LYS 39 H -0.00 0.14 0.10 -0.55 8.42 8.10 1x3qA9 LYS 39 HA 0.12 -0.01 0.52 -0.75 4.32 4.20 1x3qA9 LYS 39 HB2 0.31 -0.22 0.01 -0.04 1.87 1.93 1x3qA9 LYS 39 HB3 0.26 0.06 0.06 -0.04 1.79 2.13 1x3qA9 LYS 39 HG2 0.07 -0.11 -0.65 -0.04 1.46 0.74 1x3qA9 LYS 39 HG3 0.11 0.19 0.00 -0.04 1.46 1.73 1x3qA9 LYS 39 HD2 0.08 -0.07 -0.07 -0.04 1.69 1.60 1x3qA9 LYS 39 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1x3qA9 LYS 39 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 1x3qA9 LYS 39 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1x3qA9 GLY 40 H 0.10 0.10 0.19 -0.55 8.43 8.27 1x3qA9 GLY 40 HA2 0.34 0.28 0.82 -0.51 4.01 4.93 1x3qA9 GLY 40 HA3 0.30 0.07 -0.00 -0.51 4.01 3.87 1x3qA9 VAL 41 H -0.03 0.19 0.12 -0.55 8.24 7.98 1x3qA9 VAL 41 HA -0.10 -0.03 0.37 -0.75 4.13 3.61 1x3qA9 VAL 41 HB -0.12 0.05 0.13 -0.04 2.12 2.14 1x3qA9 VAL 41 HG13 -0.61 0.01 0.04 -0.04 0.97 0.38 1x3qA9 VAL 41 HG23 -0.15 0.04 0.01 -0.04 0.95 0.80 1x3qA9 HIS 42 H -0.20 -0.08 -0.39 -0.55 8.41 7.19 1x3qA9 HIS 42 HA -0.00 0.16 0.51 -0.75 4.63 4.54 1x3qA9 HIS 42 HB2 0.02 -0.02 -0.04 -0.04 3.26 3.19 1x3qA9 HIS 42 HB3 0.01 0.09 0.01 -0.04 3.20 3.27 1x3qA9 HIS 42 HD2 0.00 0.07 -0.02 -0.04 6.97 6.98 1x3qA9 HIS 42 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 1x3qA9 VAL 43 H 0.10 -0.20 -0.55 -0.55 8.24 7.04 1x3qA9 VAL 43 HA 0.02 0.16 0.70 -0.75 4.13 4.26 1x3qA9 VAL 43 HB 0.14 -0.02 0.35 -0.04 2.12 2.55 1x3qA9 VAL 43 HG13 -0.01 -0.07 0.21 -0.04 0.97 1.07 1x3qA9 VAL 43 HG23 0.08 0.02 0.10 -0.04 0.95 1.10 1x3qA9 ALA 44 H -0.05 0.28 -0.75 -0.55 8.40 7.33 1x3qA9 ALA 44 HA -0.13 0.04 0.25 -0.75 4.34 3.74 1x3qA9 ALA 44 HB3 -0.14 0.01 -0.01 -0.04 1.41 1.23 1x3qA9 GLU 45 H -0.16 0.24 -0.40 -0.55 8.60 7.74 1x3qA9 GLU 45 HA -0.83 0.09 0.16 -0.75 4.29 2.96 1x3qA9 GLU 45 HB2 0.09 -0.26 -0.28 -0.04 2.09 1.60 1x3qA9 GLU 45 HB3 -0.07 0.03 -0.24 -0.04 1.99 1.67 1x3qA9 GLU 45 HG2 -0.02 0.06 -0.27 -0.04 2.34 2.08 1x3qA9 GLU 45 HG3 0.14 0.02 -0.33 -0.04 2.34 2.13 1x3qA9 ASP 46 H -0.15 0.15 -0.17 -0.55 8.40 7.68 1x3qA9 ASP 46 HA -0.08 0.14 0.53 -0.75 4.63 4.47 1x3qA9 ASP 46 HB2 -0.04 -0.00 0.03 -0.04 2.71 2.65 1x3qA9 ASP 46 HB3 -0.06 0.03 0.04 -0.04 2.70 2.67 1x3qA9 VAL 47 H -0.33 0.26 -1.00 -0.55 8.24 6.62 1x3qA9 VAL 47 HA -0.09 0.25 0.89 -0.75 4.13 4.42 1x3qA9 VAL 47 HB -0.19 0.12 0.05 -0.04 2.12 2.07 1x3qA9 VAL 47 HG13 -0.09 0.01 -0.06 -0.04 0.97 0.78 1x3qA9 VAL 47 HG23 -0.10 -0.01 -0.22 -0.04 0.95 0.58 1x3qA9 ALA 48 H -0.41 0.44 0.14 -0.55 8.40 8.01 1x3qA9 ALA 48 HA -0.03 0.19 0.65 -0.75 4.34 4.40 1x3qA9 ALA 48 HB3 -0.01 0.05 0.03 -0.04 1.41 1.45 1x3qA9 LYS 49 H -0.14 0.25 -0.07 -0.55 8.42 7.90 1x3qA9 LYS 49 HA 0.37 0.01 0.32 -0.75 4.32 4.26 1x3qA9 LYS 49 HB2 0.17 0.03 -0.01 -0.04 1.87 2.01 1x3qA9 LYS 49 HB3 0.22 0.22 0.14 -0.04 1.79 2.32 1x3qA9 LYS 49 HG2 -0.00 -0.10 -0.19 -0.04 1.46 1.13 1x3qA9 LYS 49 HG3 0.05 0.10 -0.27 -0.04 1.46 1.29 1x3qA9 LYS 49 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 1x3qA9 LYS 49 HD3 0.01 0.06 -0.07 -0.04 1.68 1.64 1x3qA9 LYS 49 HE2 0.09 -0.02 -0.08 -0.04 2.99 2.95 1x3qA9 LYS 49 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 1x3qA9 ASP 50 H 0.04 0.14 -0.48 -0.55 8.40 7.55 1x3qA9 ASP 50 HA 0.03 0.07 0.27 -0.75 4.63 4.24 1x3qA9 ASP 50 HB2 0.01 0.09 -0.10 -0.04 2.71 2.67 1x3qA9 ASP 50 HB3 0.00 0.04 -0.05 -0.04 2.70 2.66 1x3qA9 TYR 51 H 0.14 0.15 -0.78 -0.55 8.29 7.25 1x3qA9 TYR 51 HA -0.17 0.06 0.42 -0.75 4.56 4.11 1x3qA9 TYR 51 HB2 -0.11 -0.02 0.15 -0.04 3.06 3.05 1x3qA9 TYR 51 HB3 -0.00 0.09 0.16 -0.04 2.98 3.19 1x3qA9 TYR 51 HD2 -0.19 0.01 -0.04 -0.04 7.15 6.89 1x3qA9 TYR 51 HE2 -1.39 -0.01 0.04 -0.04 6.85 5.45 1x3qA9 GLU 52 H 0.21 0.34 -0.06 -0.55 8.60 8.54 1x3qA9 GLU 52 HA 0.07 0.02 0.72 -0.75 4.29 4.34 1x3qA9 GLU 52 HB2 0.30 -0.01 -0.02 -0.04 2.09 2.32 1x3qA9 GLU 52 HB3 0.07 -0.09 0.04 -0.04 1.99 1.97 1x3qA9 GLU 52 HG2 -0.07 0.20 -0.19 -0.04 2.34 2.24 1x3qA9 GLU 52 HG3 -0.22 -0.01 0.06 -0.04 2.34 2.13 1x3qA9 ASP 53 H 0.09 0.13 0.05 -0.55 8.40 8.11 1x3qA9 ASP 53 HA 0.10 0.00 0.20 -0.75 4.63 4.18 1x3qA9 ASP 53 HB2 0.08 -0.08 0.13 -0.04 2.71 2.80 1x3qA9 ASP 53 HB3 0.06 0.03 -0.08 -0.04 2.70 2.67 1x3qA9 GLY 54 H 0.01 0.01 -0.96 -0.55 8.43 6.95 1x3qA9 GLY 54 HA2 -0.03 0.08 0.67 -0.51 4.01 4.22 1x3qA9 GLY 54 HA3 -0.03 -0.01 0.20 -0.51 4.01 3.67 1x3qA9 LEU 55 H -0.06 0.06 -0.18 -0.55 8.37 7.63 1x3qA9 LEU 55 HA -0.01 0.05 0.52 -0.75 4.35 4.16 1x3qA9 LEU 55 HB2 -0.19 0.18 0.50 -0.04 1.64 2.10 1x3qA9 LEU 55 HB3 -0.03 -0.16 0.25 -0.04 1.64 1.66 1x3qA9 LEU 55 HG -0.06 -0.05 0.12 -0.04 1.64 1.61 1x3qA9 LEU 55 HD13 -0.16 0.02 0.06 -0.04 0.93 0.81 1x3qA9 LEU 55 HD23 -1.01 -0.05 0.17 -0.04 0.89 -0.03 1x3qA9 GLU 56 H 0.02 -0.01 0.19 -0.55 8.60 8.25 1x3qA9 GLU 56 HA 0.00 0.34 0.46 -0.75 4.29 4.34 1x3qA9 GLU 56 HB2 -0.20 -0.11 0.19 -0.04 2.09 1.93 1x3qA9 GLU 56 HB3 -0.17 0.03 0.16 -0.04 1.99 1.97 1x3qA9 GLU 56 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.35 1x3qA9 GLU 56 HG3 0.15 -0.12 0.12 -0.04 2.34 2.44 1x3qA9 TYR 57 H 0.12 0.80 -0.34 -0.55 8.29 8.32 1x3qA9 TYR 57 HA -0.04 0.05 -0.05 -0.75 4.56 3.77 1x3qA9 TYR 57 HB2 -0.03 0.23 0.00 -0.04 3.06 3.23 1x3qA9 TYR 57 HB3 -0.03 -0.04 0.06 -0.04 2.98 2.94 1x3qA9 TYR 57 HD2 -0.02 0.07 0.05 -0.04 7.15 7.20 1x3qA9 TYR 57 HE2 -0.02 -0.06 0.02 -0.04 6.85 6.75